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Compound 1234822-07-1

CAT: 0013-GTR19278210-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19278210-01Size:1 mg
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Description
3,7,21-trihydroxy-17,17-dimethyl-14- (3-methylbut-2-en-1-yl) -10,12,16-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1 (13),4 (9),5,7,14,18,20-heptaen-2-one is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
1234822-07-1
Smiles
CC (C) =CCC1=C2OC (C) (C) C=CC2=C (O) C2=C1OC1OC3=C (C=CC (O) =C3) C1 (O) C2=O
Molecular Formula
C25H24O7
Molecular Weight
436.46
Notes
For research use only.

Chemical Information

Erysenegalensein J
CAS Number1234822-07-1
PubChem CID51136516
IUPAC Name3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
Molecular FormulaC25H24O7
Molecular Weight436.5
XLogP4.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity830
SMILES
CC(=CCC1=C2C(=C(C3=C1OC4C(C3=O)(C5=C(O4)C=C(C=C5)O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C25H24O7/c1-12(2)5-7-15-20-14(9-10-24(3,4)32-20)19(27)18-21(15)31-23-25(29,22(18)28)16-8-6-13(26)11-17(16)30-23/h5-6,8-11,23,26-27,29H,7H2,1-4H3
InChIKey
DQNIDSLDXGTEPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erysenegalensein J
CAS: 1234822-07-1
CID: 51136516
Formula: C25H24O7
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass436.15220310
Monoisotopic Mass436.15220310
Topological Polar Surface Area105 Ų
Heavy Atom Count32
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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